#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:48:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181916 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/15/2241569.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2241569 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 23.3305 _cell_length_b 23.3305 _cell_length_c 15.3681 _exptl_crystal_F_000 2808.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file xu5883IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 382 JIM INDOLE New: R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 3 0 19843.87 20418.12 153.77 o -2 4 0 90621.16 90210.55 453.31 o -4 5 0 26058.76 25501.43 175.73 o -1 5 0 536.78 384.42 7.99 o -3 6 0 69992.76 67902.30 359.46 o 0 6 0 3443.69 3451.78 27.96 o -5 7 0 41.02 38.94 7.99 o -2 7 0 18434.14 18541.96 164.75 o -7 8 0 3791.49 3874.14 47.93 o -4 8 0 367.24 304.54 13.98 o -1 8 0 367.35 285.57 13.98 o -6 9 0 8409.92 8217.57 89.86 o -3 9 0 59621.26 61044.67 329.50 o 0 9 0 3992.82 4275.53 38.94 o -8 10 0 5052.58 5162.19 48.93 o -5 10 0 592.48 538.19 12.98 o -2 10 0 2857.28 2412.35 34.95 o -10 11 0 536.25 560.15 13.98 o -7 11 0 21922.24 22000.72 142.78 o -4 11 0 25107.56 25089.05 153.77 o -1 11 0 7495.65 8231.55 60.91 o -9 12 0 1678.37 1910.11 20.97 o -6 12 0 2244.57 2371.41 28.96 o -3 12 0 5128.36 4897.59 36.94 o 0 12 0 1980.92 1982.00 26.96 o -11 13 0 9659.22 9681.36 87.87 o -8 13 0 724.76 608.08 16.97 o -5 13 0 19208.95 19153.03 118.82 o -2 13 0 2182.09 2451.29 26.96 o -13 14 0 277.91 229.65 15.98 o -10 14 0 3202.75 3098.31 30.95 o -7 14 0 1676.39 1629.54 35.95 o -4 14 0 4.84 1.00 14.98 o -1 14 0 2353.40 2366.42 28.96 o -12 15 0 680.04 790.80 18.97 o -9 15 0 14444.32 15670.30 130.80 o -6 15 0 1.97 6.99 14.98 o -3 15 0 16563.68 16809.57 110.83 o 0 15 0 46.46 61.91 15.98 o -14 16 0 3154.25 3129.27 33.95 o -11 16 0 4285.99 5056.35 50.92 o -8 16 0 2.89 2.00 16.97 o -5 16 0 2481.03 2680.95 32.95 o -2 16 0 4354.99 4239.59 40.94 o -16 17 0 2122.80 2044.91 31.95 o -13 17 0 3377.02 3249.09 53.92 o -10 17 0 810.77 705.93 19.97 o -7 17 0 1286.18 1511.71 24.96 o -4 17 0 3548.57 3335.95 34.95 o -1 17 0 7.95 0.00 16.97 o -15 18 0 2268.28 2158.73 29.95 o -12 18 0 2093.20 2055.89 31.95 o -9 18 0 304.11 385.42 17.97 o -6 18 0 863.97 919.61 21.97 o -3 18 0 653.46 661.00 20.97 o 0 18 0 643.14 660.00 21.97 o -17 19 0 1513.35 1491.74 32.95 o -14 19 0 537.98 517.22 20.97 o -11 19 0 0.51 15.98 20.97 o -8 19 0 6718.85 6539.11 55.92 o -5 19 0 4055.07 3917.08 51.92 o -2 19 0 3006.47 2996.47 36.94 o -19 20 0 17.75 40.94 21.97 o -16 20 0 44.19 3.00 19.97 o -13 20 0 7008.31 6840.65 71.89 o -10 20 0 124.37 137.79 21.97 o -7 20 0 1830.21 1772.32 38.94 o -4 20 0 520.76 492.26 18.97 o -1 20 0 261.24 251.62 22.97 o -18 21 0 2.90 3.00 20.97 o -15 21 0 958.61 1016.46 27.96 o -12 21 0 169.17 161.76 21.97 o -9 21 0 1447.96 1683.45 39.94 o -6 21 0 1731.12 1673.47 40.94 o -3 21 0 44.32 21.97 23.96 o 0 21 0 415.88 388.41 23.96 o -20 22 0 138.06 124.81 23.96 o -17 22 0 15185.10 14875.50 128.81 o -14 22 0 96.63 85.87 22.97 o -11 22 0 8227.26 8095.75 78.88 o -8 22 0 2607.67 2556.13 36.94 o -5 22 0 4298.82 4185.67 48.93 o -2 22 0 167.92 121.82 28.96 o -22 23 0 2068.09 2145.75 40.94 o -19 23 0 130.38 208.68 25.96 o -16 23 0 1492.30 1549.66 36.94 o -13 23 0 879.33 871.68 25.96 o -10 23 0 2468.16 2441.31 51.92 o -7 23 0 2147.19 2033.92 36.94 o -4 23 0 1794.15 1693.44 32.95 o -1 23 0 13.77 2.00 24.96 o -21 24 0 6.74 33.95 21.97 o -18 24 0 866.46 850.71 31.95 o -15 24 0 2087.60 1946.06 40.94 o -12 24 0 2314.44 2206.66 36.94 o -9 24 0 528.15 474.28 23.96 o -6 24 0 9040.41 8910.52 113.83 o -3 24 0 725.62 758.85 28.96 o 0 24 0 173.43 176.73 26.96 o -23 25 0 315.84 408.38 34.95 o -20 25 0 101.93 45.93 23.96 o -17 25 0 102.38 128.81 26.96 o -14 25 0 9.71 0.00 22.97 o -11 25 0 741.63 705.93 30.95 o -8 25 0 5503.26 5734.33 73.89 o -5 25 0 4.98 15.98 25.96 o -2 25 0 885.24 908.63 39.94 o -25 26 0 153.25 168.74 28.96 o -22 26 0 106.09 119.82 29.95 o -19 26 0 1021.36 1167.23 33.95 o -16 26 0 15.60 94.86 39.94 o -13 26 0 97.69 111.83 25.96 o -10 26 0 1216.17 1230.14 32.95 o -7 26 0 514.58 569.14 27.96 o -4 26 0 16.19 7.99 23.96 o -1 26 0 1243.42 1109.32 35.95 o -24 27 0 105.78 76.88 30.95 o -21 27 0 73.24 93.86 25.96 o -18 27 0 214.75 398.40 29.95 o -15 27 0 2275.06 2265.57 43.93 o -12 27 0 169.68 212.68 29.95 o -9 27 0 181.42 134.80 30.95 o -6 27 0 587.60 621.06 29.95 o -3 27 0 1393.53 1377.92 39.94 o -23 28 0 393.61 421.36 34.95 o -20 28 0 2520.10 2674.95 62.90 o -17 28 0 138.60 115.82 30.95 o -14 28 0 1389.78 1518.70 37.94 o -11 28 0 1192.46 1061.39 29.95 o -8 28 0 378.54 380.42 25.96 o -5 28 0 162.11 223.66 27.96 o -22 29 0 6.47 3.99 38.94 o -19 29 0 48.25 250.62 95.86 o -16 29 0 1670.14 1693.44 67.90 o -13 29 0 703.10 594.10 27.96 o -10 29 0 268.63 338.49 29.95 o -7 29 0 554.97 684.96 35.95 o -18 30 0 0.00 13.98 29.95 o -15 30 0 81.43 646.02 210.68 o -12 30 0 155.13 224.66 29.95 o -1 1 1 244.51 191.71 4.99 o -3 2 1 26592.88 24517.92 130.80 o -5 3 1 36708.47 35055.98 179.73 o -2 3 1 19757.33 19590.37 456.31 o 1 3 1 62.44 9.98 7.99 o -7 4 1 19750.43 19347.74 107.84 o -4 4 1 13013.90 11692.31 87.87 o -1 4 1 10567.47 9441.72 70.89 o 2 4 1 35219.12 34832.32 216.67 o -9 5 1 22309.48 20227.41 118.82 o -6 5 1 3852.01 3294.02 24.96 o -3 5 1 4.61 2.00 8.99 o 0 5 1 79599.04 81215.16 433.34 o 3 5 1 19389.58 18566.92 105.84 o -11 6 1 2989.13 2847.69 37.94 o -8 6 1 8271.02 8158.66 68.90 o -5 6 1 78844.98 80882.66 448.32 o -2 6 1 92219.73 96052.72 540.18 o 1 6 1 2425.99 2585.09 35.95 o 4 6 1 856.52 671.98 16.97 o -13 7 1 2.56 17.97 11.98 o -10 7 1 10.49 9.98 10.98 o -7 7 1 19869.01 17916.90 116.82 o -4 7 1 144752.98 152797.89 813.77 o -1 7 1 48718.71 48809.18 244.63 o 2 7 1 2342.24 2364.42 32.95 o 5 7 1 169.46 257.61 20.97 o -15 8 1 678.21 548.17 18.97 o -12 8 1 7228.63 7635.45 53.92 o -9 8 1 1765.37 1953.05 27.96 o -6 8 1 12962.59 12562.00 113.83 o -3 8 1 122823.05 129081.77 777.82 o 0 8 1 78.87 167.75 16.97 o 3 8 1 15561.14 16142.58 98.85 o 6 8 1 3514.94 3970.00 41.94 o -17 9 1 78.56 57.91 16.97 o -14 9 1 375.04 488.26 15.98 o -11 9 1 5927.67 6390.33 49.92 o -8 9 1 575.69 757.85 15.98 o -5 9 1 202.14 205.69 12.98 o -2 9 1 2746.22 2990.48 40.94 o 1 9 1 371.70 449.32 13.98 o 4 9 1 21.61 3.99 13.98 o 7 9 1 1872.26 1962.03 27.96 o -19 10 1 743.76 822.76 23.96 o -16 10 1 7057.04 7137.20 60.91 o -13 10 1 9580.63 10636.91 68.90 o -10 10 1 1985.13 2427.33 24.96 o -7 10 1 12.82 0.00 10.98 o -4 10 1 14813.21 15041.25 140.79 o -1 10 1 3567.15 3533.66 33.95 o 2 10 1 6837.38 7729.31 58.91 o 5 10 1 11638.35 12009.83 104.84 o 8 10 1 3191.61 3152.23 36.94 o -21 11 1 8797.15 8514.12 90.86 o -18 11 1 33.46 21.97 17.97 o -15 11 1 91.21 74.89 13.98 o -12 11 1 5654.86 5824.19 48.93 o -9 11 1 731.94 685.96 15.98 o -6 11 1 5939.14 5673.42 53.92 o -3 11 1 2221.52 2104.82 26.96 o 0 11 1 2973.70 2991.48 29.95 o 3 11 1 473.88 545.18 16.97 o 6 11 1 6363.35 6445.25 56.91 o 9 11 1 214.75 189.71 23.96 o -23 12 1 72.52 96.85 24.96 o -20 12 1 1416.74 1428.84 23.96 o -17 12 1 12092.31 11830.11 87.87 o -14 12 1 414.10 487.26 14.98 o -11 12 1 12.01 69.89 11.98 o -8 12 1 1566.75 1523.70 22.97 o -5 12 1 519.70 464.30 13.98 o -2 12 1 272.33 390.41 13.98 o 1 12 1 181.06 161.76 12.98 o 4 12 1 198.54 148.77 20.97 o 7 12 1 1330.43 1184.21 24.96 o 10 12 1 1629.20 1564.63 30.95 o -25 13 1 2751.84 2565.12 54.92 o -22 13 1 1969.01 1959.04 30.95 o -19 13 1 0.02 0.00 17.97 o -16 13 1 89.82 74.89 19.97 o -13 13 1 747.08 814.77 16.97 o -10 13 1 487.37 536.19 17.97 o -7 13 1 16832.40 17344.77 211.68 o -4 13 1 0.03 0.00 11.98 o -1 13 1 15.48 36.94 13.98 o 2 13 1 10306.14 10703.81 73.89 o 5 13 1 21.09 28.96 18.97 o 8 13 1 60.87 47.93 20.97 o 11 13 1 0.84 1.00 25.96 o -27 14 1 2896.21 3079.34 56.91 o -24 14 1 38.96 198.70 83.87 o -21 14 1 11119.76 10849.59 94.86 o -18 14 1 1324.99 1328.99 24.96 o -15 14 1 80.46 90.86 17.97 o -12 14 1 1393.67 1382.91 21.97 o -9 14 1 2156.86 2187.69 28.96 o -6 14 1 2856.99 3192.17 33.95 o -3 14 1 2009.12 2398.37 28.96 o 0 14 1 7884.07 8022.87 89.86 o 3 14 1 15.18 10.98 16.97 o 6 14 1 1717.17 1736.37 30.95 o 9 14 1 809.61 757.85 26.96 o 12 14 1 1815.95 1840.22 33.95 o -29 15 1 271.53 303.54 25.96 o -26 15 1 1060.76 995.49 30.95 o -23 15 1 814.43 752.86 24.96 o -20 15 1 7.96 3.00 18.97 o -17 15 1 2278.38 2144.76 32.95 o -14 15 1 202.82 209.68 17.97 o -11 15 1 3712.23 3888.12 42.94 o -8 15 1 141.22 137.79 14.98 o -5 15 1 3755.56 3350.93 35.95 o -2 15 1 0.45 3.99 14.98 o 1 15 1 1791.95 1574.62 21.97 o 4 15 1 98.94 99.85 16.97 o 7 15 1 734.68 692.95 23.96 o 10 15 1 21.63 28.96 21.97 o 13 15 1 874.90 853.71 28.96 o -28 16 1 2717.00 2973.50 57.91 o -25 16 1 2451.28 2464.27 43.93 o -22 16 1 684.11 747.87 27.96 o -19 16 1 1477.58 1410.87 24.96 o -16 16 1 1685.63 1645.51 26.96 o -13 16 1 4940.40 5076.32 46.93 o -10 16 1 1925.97 1701.43 29.95 o -7 16 1 241.72 317.52 15.98 o -4 16 1 9995.87 10344.35 75.89 o -1 16 1 3808.70 4180.68 55.92 o 2 16 1 2914.72 2761.82 32.95 o 5 16 1 2.43 8.99 22.97 o 8 16 1 2146.81 2063.88 39.94 o 11 16 1 70.60 61.91 28.96 o 14 16 1 1538.09 1690.44 63.90 o -30 17 1 247.77 252.62 39.94 o -27 17 1 1164.18 1099.34 25.96 o -24 17 1 172.64 163.75 29.95 o -21 17 1 28.75 2.00 21.97 o -18 17 1 1402.81 1341.97 24.96 o -15 17 1 6684.14 6565.07 56.91 o -12 17 1 7054.08 6583.04 63.90 o -9 17 1 6023.92 6049.85 50.92 o -6 17 1 246.10 241.63 17.97 o -3 17 1 9.95 15.98 18.97 o 0 17 1 8619.88 8702.84 88.87 o 3 17 1 805.89 660.00 23.96 o 6 17 1 4.69 3.99 21.97 o 9 17 1 495.30 443.33 28.96 o 12 17 1 397.08 387.41 30.95 o -29 18 1 623.62 603.09 35.95 o -26 18 1 58.22 60.91 23.96 o -23 18 1 1328.07 1316.01 34.95 o -20 18 1 45.04 53.92 18.97 o -17 18 1 178.09 217.67 20.97 o -14 18 1 529.42 483.27 20.97 o -11 18 1 315.49 401.39 18.97 o -8 18 1 5090.67 4978.47 42.94 o -5 18 1 6376.94 6033.87 54.92 o -2 18 1 3258.05 3173.20 35.95 o 1 18 1 1386.18 1238.13 29.95 o 4 18 1 402.42 459.31 22.97 o 7 18 1 1489.08 1431.83 32.95 o 10 18 1 1247.61 1200.18 28.96 o -28 19 1 214.24 142.78 25.96 o -25 19 1 8197.27 8111.73 103.84 o -22 19 1 3087.33 3005.45 50.92 o -19 19 1 2.25 3.99 21.97 o -16 19 1 1739.05 1725.39 29.95 o -13 19 1 4716.90 4437.29 84.87 o -10 19 1 2523.39 2522.19 35.95 o -7 19 1 2159.58 2313.50 40.94 o -4 19 1 0.83 3.99 17.97 o -1 19 1 405.30 381.42 20.97 o 2 19 1 669.59 607.08 23.96 o 5 19 1 1.37 2.00 20.97 o 8 19 1 798.26 897.64 27.96 o -27 20 1 11.91 1.00 25.96 o -24 20 1 1436.65 1459.79 33.95 o -21 20 1 1.85 3.00 22.97 o -18 20 1 3962.80 3868.15 54.92 o -15 20 1 2267.37 2285.54 63.90 o -12 20 1 722.50 666.99 29.95 o -9 20 1 5833.65 5778.26 69.89 o -6 20 1 2107.75 2125.78 30.95 o -3 20 1 351.62 389.41 18.97 o 0 20 1 611.26 531.20 22.97 o 3 20 1 1488.44 1407.87 34.95 o 6 20 1 130.67 115.82 27.96 o 9 20 1 2346.74 2452.29 53.92 o -29 21 1 63.41 44.93 27.96 o -26 21 1 1030.82 1015.46 28.96 o -23 21 1 423.64 417.37 22.97 o -20 21 1 2592.42 2600.07 44.93 o -17 21 1 0.60 3.00 21.97 o -14 21 1 392.44 495.25 24.96 o -11 21 1 1745.96 1559.64 33.95 o -8 21 1 4013.07 3800.25 55.92 o -5 21 1 887.22 727.90 25.96 o -2 21 1 213.48 233.65 22.97 o 1 21 1 40.73 34.95 21.97 o 4 21 1 920.21 1065.39 31.95 o 7 21 1 28.47 55.92 32.95 o -28 22 1 0.05 0.00 31.95 o -25 22 1 120.05 146.78 27.96 o -22 22 1 223.54 254.61 23.96 o -19 22 1 3383.53 3387.88 51.92 o -16 22 1 146.77 137.79 22.97 o -13 22 1 341.66 399.40 19.97 o -10 22 1 1268.34 1246.12 28.96 o -7 22 1 90.14 81.88 23.96 o -4 22 1 2426.47 2537.16 34.95 o -1 22 1 1015.44 986.51 27.96 o 2 22 1 152.14 127.81 25.96 o 5 22 1 63.81 58.91 29.95 o -27 23 1 183.78 171.74 26.96 o -24 23 1 216.56 174.74 26.96 o -21 23 1 1155.37 1283.06 33.95 o -18 23 1 201.13 141.79 26.96 o -15 23 1 413.44 418.37 22.97 o -12 23 1 4341.98 4260.56 43.93 o -9 23 1 7150.31 6934.51 64.90 o -6 23 1 418.28 303.54 22.97 o -3 23 1 331.84 311.53 23.96 o 0 23 1 485.21 460.30 30.95 o 3 23 1 269.82 331.50 26.96 o -26 24 1 262.60 290.56 29.95 o -23 24 1 391.18 480.27 29.95 o -20 24 1 290.57 289.56 24.96 o -17 24 1 1342.27 1591.59 33.95 o -14 24 1 3254.64 3249.09 45.93 o -11 24 1 977.43 910.62 24.96 o -8 24 1 1169.00 1208.17 28.96 o -5 24 1 605.73 591.11 26.96 o -2 24 1 61.06 43.93 24.96 o 1 24 1 160.96 191.71 26.96 o -25 25 1 221.71 224.66 26.96 o -22 25 1 613.65 623.06 26.96 o -19 25 1 249.42 358.46 34.95 o -16 25 1 151.82 137.79 23.96 o -13 25 1 338.18 354.46 22.97 o -10 25 1 2407.61 2300.52 39.94 o -7 25 1 22.86 7.99 26.96 o -4 25 1 273.19 238.64 23.96 o -1 25 1 7.53 30.95 25.96 o 2 25 1 639.89 720.91 32.95 o -24 26 1 1.72 10.98 27.96 o -21 26 1 193.01 196.70 29.95 o -18 26 1 373.47 485.27 39.94 o -15 26 1 1683.60 1686.45 34.95 o -12 26 1 367.98 326.51 24.96 o -9 26 1 18.36 13.98 25.96 o -6 26 1 1163.14 1262.09 35.95 o -3 26 1 141.20 133.80 24.96 o 0 26 1 2.06 21.97 27.96 o -23 27 1 446.27 429.35 32.95 o -20 27 1 823.55 935.58 32.95 o -17 27 1 6.18 3.00 25.96 o -14 27 1 6.25 0.00 26.96 o -11 27 1 2463.92 2576.10 50.92 o -8 27 1 1261.28 1157.25 31.95 o -5 27 1 711.71 631.05 25.96 o -2 27 1 48.90 10.98 28.96 o -22 28 1 19.50 10.98 31.95 o -19 28 1 1535.58 1772.32 47.93 o -16 28 1 141.39 177.73 58.91 o -13 28 1 4.28 324.51 144.78 o -10 28 1 627.69 614.07 31.95 o -7 28 1 7.83 33.95 28.96 o -21 29 1 201.51 205.69 32.95 o -18 29 1 0.27 0.00 37.94 o -15 29 1 989.94 1149.26 38.94 o -12 29 1 1663.50 1637.52 42.94 o -9 29 1 23.08 25.96 26.96 o -17 30 1 28.17 0.00 28.96 o -14 30 1 10.10 20.97 31.95 o 0 1 2 1068.61 759.85 28.96 o -2 2 2 35125.29 32436.94 222.66 o 1 2 2 9154.50 9057.30 110.83 o -4 3 2 60876.18 59722.67 394.40 o 2 3 2 6401.66 5777.26 76.88 o -6 4 2 4.47 6.99 7.99 o 0 4 2 771.56 1049.41 17.97 o 3 4 2 7891.63 8038.84 72.89 o -8 5 2 13452.87 12565.00 106.84 o -5 5 2 92.33 133.80 7.99 o -2 5 2 380973.53 373984.38 1028.44 o 1 5 2 28406.09 26079.55 142.78 o 4 5 2 7236.61 7264.01 70.89 o -10 6 2 8770.43 8871.58 96.85 o -7 6 2 6425.26 6157.69 69.89 o -4 6 2 134.54 194.71 8.99 o -1 6 2 70258.02 69171.38 381.42 o 2 6 2 3957.14 4192.66 42.94 o 5 6 2 1590.81 1688.45 21.97 o -12 7 2 5219.11 5231.09 42.94 o -9 7 2 1178.70 1211.17 14.98 o 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